Autor segons l'article: Villalba, H; Llambrich, M; Gumà, J; Brezmes, J; Cumeras, R
Departament: Enginyeria Electrònica, Elèctrica i Automàtica Medicina i Cirurgia
Autor/s de la URV: Brezmes Llecha, Jesús Jorge / Cumeras Olmeda, Raquel / Gumà Padró, José / Llambrich Rodriguez, Maria
Paraules clau: Studies intercomparison Metabolomics Metabolites Merging Inchikey Harmonization studies intercomparison standards merging inchikey harmonization
Resum: Metabolomics encounters challenges in cross-study comparisons due to diverse metabolite nomenclature and reporting practices. To bridge this gap, we introduce the Metabolites Merging Strategy (MMS), offering a systematic framework to harmonize multiple metabolite datasets for enhanced interstudy comparability. MMS has three steps. Step 1: Translation and merging of the different datasets by employing InChIKeys for data integration, encompassing the translation of metabolite names (if needed). Followed by Step 2: Attributes’ retrieval from the InChIkey, including descriptors of name (title name from PubChem and RefMet name from Metabolomics Workbench), and chemical properties (molecular weight and molecular formula), both systematic (InChI, InChIKey, SMILES) and non-systematic identifiers (PubChem, CheBI, HMDB, KEGG, LipidMaps, DrugBank, Bin ID and CAS number), and their ontology. Finally, a meticulous three-step curation process is used to rectify disparities for conjugated base/acid compounds (optional step), missing attributes, and synonym checking (duplicated information). The MMS procedure is exemplified through a case study of urinary asthma metabolites, where MMS facilitated the identification of significant pathways hidden when no dataset merging strategy was followed. This study highlights the need for standardized and unified metabolite datasets to enhance the reproducibility and comparability of metabolomics studies.
Àrees temàtiques: Molecular biology Medicina ii Farmacia Endocrinology, diabetes and metabolism Ciências biológicas ii Ciências biológicas i Biotecnología Biochemistry & molecular biology Biochemistry
Accès a la llicència d'ús: https://creativecommons.org/licenses/by/3.0/es/
Adreça de correu electrònic de l'autor: raquel.cumeras@urv.cat jose.guma@urv.cat jesus.brezmes@urv.cat maria.llambrich@urv.cat
Identificador de l'autor: 0000-0003-4663-4247 0000-0001-7541-9832 0000-0002-7704-8550 0000-0001-8418-0982
Data d'alta del registre: 2024-01-13
Versió de l'article dipositat: info:eu-repo/semantics/publishedVersion
Enllaç font original: https://www.mdpi.com/2218-1989/13/12/1167
Referència a l'article segons font original: Metabolites. 13 (12):
Referència de l'ítem segons les normes APA: Villalba, H; Llambrich, M; Gumà, J; Brezmes, J; Cumeras, R (2023). A Metabolites Merging Strategy (MMS): Harmonization to Enable Studies’ Intercomparison. Metabolites, 13(12), -. DOI: 10.3390/metabo13121167
URL Document de llicència: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI de l'article: 10.3390/metabo13121167
Entitat: Universitat Rovira i Virgili
Any de publicació de la revista: 2023
Tipus de publicació: Journal Publications